GENERAL INFO
| Title: | //b3lyp_molsimps Ni_3a1_10//b3lyp_molsimps/Ni_3a1_10 OH//b3lyp_molsimps/Ni_3a1_10/OH LS Ni_3a1_10_OH_LSb3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196004 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C31H23N4NiO3 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1809.31731491 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1809.3173149 | Eh |
Spin
S^2
S**2 before annihilation = 1.7698Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.4367 | 5.2326 | 15.6588 | 16.6888 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -145.4012 | -193.3238 | -218.1866 | -2.6153 | -5.8260 | 14.6916 |
Report data
This HTML file
